DeltaSoft’s ChemCart An integrated suite of applications that leverage ChemAxon components ChemAxon 2011 US UGM September 27, 28– San Diego, CA DeltaSoft, Inc. Specializing in R&D Informatics since 1996 Commercial software applications ChemCart web interface to research data ChemCart Applications Compound Registration Reagent Inventory Sample Inventory Electronic Laboratory Notebook BioAssay Structure Activity Browser Custom Synthesis Tracker Services www.deltasoftinc.com DeltaSoft’s Discovery Informatics Expertise Cheminformatics & Bioinformatics Application Design, Development, Integration Chemistry Cartridge Evaluation and Tuning Oracle Optimization and Support Data Model Design Strategic Planning www.deltasoftinc.com Component Approach – Choice! ChemAxon Accelrys (Symyx) Accelrys CambridgeSoft Cartridge JChem Direct Accord/Oracle Cartridge ISIS Accelrys (Symyx) Sketcher Marvin ChemDraw Draw Draw/JDraw Chime Accelrys (Symyx) Accord Renderer Marvin ChemDraw Pro Draw/JDraw Chemistry JChem ISIS Accord Excel Tool for Excel for Excel for Excel Vendor Internal Reagent CAP ACD ACX Source(s) SDFiles Reagents Workflow / Analysis PipelinePilot Spotfire www.deltasoftinc.com ChemCart Dynamic web forms interface to research information, including structures/reactions, data, images, documents & files ChemCart Server Chemistry Cartridge Text, Numeric, Images (molecules & reactions) Documents, Files www.deltasoftinc.com Integration with ChemAxon ChemAxon JChem ChemAxon JChem Cartridge for Structure Cartridge for Structure Storage/Searching Calculations (MW, MF) ChemAxon Marvin for Structure Sketching/Rendering ChemAxon Structure Standardizer / Structure Checker Partnered since 2006 Fully integrated, supporting latest version Joint customers using ELN, Registration, BioAssay, Inventory, Search & Browse, Inventory in production www.deltasoftinc.com ChemCart Applications Reagent Chemical Compound Sample Biological Structure Selection Synthesis Registration Handling Testing Activity ChemCart ChemCart ChemCart ChemCart ChemCart ChemCart Reagent ELN Registration Sample BioAssay Browser Inventory Inventory ChemCart Custom Synthesis www.deltasoftinc.com Case #1: Registration Problem: Large chemical company needed to replace aging compound registration system used by several thousand scientists. Solution: ChemCart Registration, JChem Cartridge, Marvin Project Details Standardized and migrated structures from another chemistry engine to JChem Mapped and migrated legacy data to ChemCart Registration Implemented customer specific business rules Required/optional fields Controlled vocabulary picklists Integrated with LDAP Configured user interface Application Key Features Registration of parent compounds and components Duplicate structure checking Validation of field formats Registration reports www.deltasoftinc.com Case #2: Reagent Inventory Problem: Multi-site pharmaceutical company needed to streamline reagent inventory tracking processes. Solution: ChemCart Reagent Inventory, JChem Cartridge, Marvin Project Details Loaded supplier catalog information into JChem Mapped and migrated legacy bottle data to ChemCart Reagent Inventory Integrated with existing stockroom request application Configured with barcode readers Integrated with LDAP Application Key Features Access supplier and in-house data Structure searching Configurable categories Compound Bottle Safety reports Phase 2: link to purchasing www.deltasoftinc.com Case #3: Cloud Implementation Problem: University needed to track experiments, register compounds and associated biological test results, manage compound samples and chemical reagents. No dedicated IT support. Solution: ChemCart Suite (ELN, Reagent Inventory, Registration, Sample Inventory, BioAssay, Browser), JChem Cartridge, Marvin, Amazon Cloud Project Details Installed ChemCart Suite and ChemAxon components in the cloud Migrated structures and biology from local database to enterprise JChem Application Key Features Register from ELN Record reaction, reagents, products Track experimental detail Add documents and images Submit new compounds / batches www.deltasoftinc.com Case #4: External Collaborator Problem: Mid-size US pharmaceutical company needed an informatics system that could be accessed in a limited way by external collaborator located in Europe. Solution: ChemCart Suite (ELN, Reagent Inventory, Registration, Sample Inventory, BioAssay, Browser), JChem Cartridge, Marvin Project Details Migrated data from Excel spreadsheets to enterprise JChem Configurable categories Created collaborator-specific applications ChemCart application level security Oracle roles and data views Application Key Features BioAssay Binding, functional, in vivo, DMPK Documents Images Insert from Excel Bulk loading from CSV www.deltasoftinc.com ChemCart Informatics Solution Sample Reagent Structure Web Served Inventory Inventory Activity Biological Custom Applications Compound ELN Reg Data Apps Middle Tier ChemCart Server Oracle & Data Compound Sample Reaction Bio Test Available Reagent Assay Spectra Cartridge Structures Inventory Synthesis Results Chemicals Inventory Protocols www.deltasoftinc.com ChemCart Summary Web-based, configurable forms interface to Oracle Benefit to Scientist Provides easy access to data necessary for decision making Enhances communication & collaboration by use of sharable objects (forms, searches, hit lists…) Facilitates acceptance by integration with scientist-familiar chemical sketchers/renderers, search engines Benefit to IT Reduces deployment & maintenance overhead Provides Rapid Application Development capabilities that do not require programming Integrates with corporate standards (chemistry cartridge, sketcher/renderer, platform) Integrates with pipelining and analysis tools www.deltasoftinc.com Contact Us Michael A. Dippolito Yvonne C. Shimshock, PhD, PMP President Director, Bus Dev [email protected] [email protected] DeltaSoft, Inc. 624 Courtyard Drive Hillsborough, NJ 08844 Tel:908-595-9777 Please stop by the partner table to see more! www.deltasoftinc.com.